#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/17/2024
# From a file submitted by V. Pomjakushin

data_5yOhtAoR
_audit_creation_date            2024-10-17
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Pb1 Ni1.76 Mg0.24 V2 O8"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        66
_citation_page_first            .
_citation_page_last             .
_citation_article_id            014428
_citation_year                  2002
_citation_DOI                   10.1103/PhysRevB.66.014428

loop_
_citation_author_name
"A. Lappas"
"V. Alexandrakis"
"J. Giapintzakis"
"V. Pomjakushin"
"K. Prassides"
"A. Schenck"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     3.2
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
The magnetic site is shared between Ni and Mg atoms, with a composition of Ni0.88 and Mg0.12. The magnetic moment is specified per Ni atom, rather than per site, which means that it reflects only the contribution from the nickel atoms present at the site.
Only Mz component was refined.
;

_active_magnetic_irreps_details
;
1k magnetic structure 
k-maximal magnetic symmetry
1-dim irrep
;

_parent_space_group.name_H-M_alt  'I 4_1 c d'
_parent_space_group.IT_number                       110
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  110.248
_space_group_magn.name_BNS  "I 4_1' c d'"
_space_group_magn.point_group_name  "4'm'm"
_space_group_magn.point_group_number  "13.3.46"
_cell_length_a                 12.2448(7)
_cell_length_b                 12.2448(7)
_cell_length_c                 8.3592(7)
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,-y,z,+1 
3 -x,y,z+1/2,+1 
4 x,-y,z+1/2,+1 
5 y+1/2,x,z+1/4,-1 
6 -y+1/2,-x,z+1/4,-1 
7 -y,x+1/2,z+1/4,-1 
8 y,-x+1/2,z+1/4,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y+1/2,z+1/2,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni1 Ni 0.32377 0.33202 0.17461 0.88000
Mg1 Mg 0.32377 0.33202 0.17461 0.12000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
V1 V 0.25960 0.08020 0.10150 1.00000
O1 O 0.15269 0.49279 -0.0985 1.00000
O2 O 0.33108 0.65842 0.43680 1.00000
O3 O 0.15670 0.68715 0.66993 1.00000
O4 O 0.33042 0.49960 0.19823 1.00000

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Ni1 0.0 0.0 0.9(1) Mx,My,Mz 0.9(1) ? ?

